#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ise n ASP 4 N 0.00 1.90 -0.03 1.61 2.03 -1.26 -4.90 116.55 115.90 3ise n ASP 4 Ca 0.00 1.14 -0.03 0.00 0.52 0.00 0.00 54.79 56.41 3ise n ASP 4 Cb 0.00 -1.29 0.20 0.00 -0.72 0.00 0.00 41.12 39.31 3ise n ASP 4 CO 0.00 0.00 0.00 0.50 -1.92 0.00 0.00 177.20 175.78 3ise h LYS 5 N 3.93 0.60 0.01 -0.67 3.64 -2.00 -2.84 116.57 119.24 3ise h LYS 5 Ca -0.44 -0.19 -0.20 0.00 -1.27 0.00 0.00 60.65 58.54 3ise h LYS 5 Cb 1.32 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 33.06 3ise h LYS 5 CO 0.74 0.72 -0.96 -0.22 -2.27 0.00 0.00 179.45 177.45 3ise h LYS 6 N 0.55 0.04 -0.96 1.90 3.64 -1.99 -2.31 116.57 117.44 3ise h LYS 6 Ca 0.10 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.42 3ise h LYS 6 Cb 0.55 0.02 -0.05 0.00 -0.41 0.00 0.00 32.23 32.35 3ise h LYS 6 CO 0.03 0.97 0.62 0.28 -2.27 0.00 0.00 179.45 179.08 3ise h VAL 7 N 0.01 1.25 -0.10 2.00 2.07 -1.93 -1.36 116.25 118.19 3ise h VAL 7 Ca -0.02 -0.49 -0.12 0.00 0.82 0.00 0.00 66.70 66.89 3ise h VAL 7 Cb 1.68 -0.14 -0.01 0.00 -1.52 0.00 0.00 31.29 31.30 3ise h VAL 7 CO 0.13 0.25 -0.47 0.40 0.02 0.00 0.00 177.57 177.90 3ise h ILE 8 N 1.30 1.34 -0.64 4.57 2.04 -1.25 0.71 117.51 125.58 3ise h ILE 8 Ca 0.35 -1.68 -0.07 0.00 1.00 0.00 0.00 64.86 64.46 3ise h ILE 8 Cb -0.12 1.78 -0.03 0.00 -0.74 0.00 0.00 36.82 37.72 3ise h ILE 8 CO -0.07 0.50 0.12 1.56 0.00 0.00 0.00 178.15 180.26 3ise h GLN 9 N 0.20 1.03 -0.10 2.37 4.20 -1.20 -1.27 115.11 120.34 3ise h GLN 9 Ca 0.01 -0.25 -0.02 0.00 0.06 0.00 0.00 58.65 58.45 3ise h GLN 9 Cb 0.92 -0.13 -0.00 0.00 0.30 0.00 0.00 27.48 28.56 3ise h GLN 9 CO 0.07 0.93 -0.00 0.45 -0.67 0.00 0.00 178.83 179.62 3ise h HIS 10 N 0.97 0.20 -0.79 2.96 3.86 -0.59 -1.83 115.15 119.93 3ise h HIS 10 Ca 0.20 -0.04 0.07 0.00 -1.16 0.00 0.00 60.37 59.44 3ise h HIS 10 Cb 0.40 -0.05 -0.06 0.00 1.06 0.00 0.00 27.41 28.75 3ise h HIS 10 CO 0.03 0.44 0.47 -0.07 0.86 0.00 0.00 177.93 179.65 3ise h LEU 11 N -0.10 0.71 -1.08 2.43 3.38 -0.79 -0.05 115.31 119.81 3ise h LEU 11 Ca 0.03 0.03 -0.09 0.00 0.09 0.00 0.00 57.88 57.93 3ise h LEU 11 Cb 0.36 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 3ise h LEU 11 CO 0.01 0.44 -0.39 0.78 0.09 0.00 0.00 178.44 179.37 3ise h ASN 12 N 0.84 0.13 -0.10 -0.43 2.35 -1.12 -0.85 115.58 116.41 3ise h ASN 12 Ca 0.36 -0.05 -0.04 0.00 -0.55 0.00 0.00 56.30 56.02 3ise h ASN 12 Cb 0.22 -0.04 -0.00 0.00 0.05 0.00 0.00 38.32 38.55 3ise h ASN 12 CO -0.19 0.51 -0.09 0.50 -1.65 0.00 0.00 177.43 176.52 3ise h LYS 13 N 0.11 0.23 0.06 0.81 3.64 -0.26 0.16 116.57 121.31 3ise h LYS 13 Ca 0.01 -0.12 0.02 0.00 -1.27 0.00 0.00 60.65 59.30 3ise h LYS 13 Cb 0.74 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 32.53 3ise h LYS 13 CO 0.06 0.64 -0.21 0.82 -2.27 0.00 0.00 179.45 178.48 3ise h ILE 14 N -0.18 0.51 -0.98 2.00 1.08 -0.95 -0.93 117.51 118.06 3ise h ILE 14 Ca 0.02 0.00 0.24 0.00 -0.39 0.00 0.00 64.86 64.72 3ise h ILE 14 Cb 0.59 0.51 -0.12 0.00 -3.07 0.00 0.00 36.82 34.73 3ise h ILE 14 CO 0.02 0.00 0.55 0.25 -0.69 0.00 0.00 178.15 178.28 3ise h LEU 15 N -0.37 0.60 -1.54 1.44 5.85 -1.14 -0.14 115.31 120.00 3ise h LEU 15 Ca 0.04 0.14 -0.05 0.00 0.84 0.00 0.00 57.88 58.85 3ise h LEU 15 Cb 0.42 0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.50 3ise h LEU 15 CO -0.15 0.09 -0.24 1.23 -0.34 0.00 0.00 178.44 179.02 3ise h GLY 16 N 0.55 0.00 1.14 3.75 0.00 0.40 -0.35 103.07 108.55 3ise h GLY 16 Ca 0.62 0.00 -0.25 0.00 0.00 0.00 0.00 47.33 47.70 3ise h GLY 16 CO -0.48 0.00 -0.96 3.43 0.00 0.00 0.00 176.54 178.52 3ise h ASN 17 N 0.00 0.86 -0.86 0.19 2.35 -0.39 -3.12 115.58 114.60 3ise h ASN 17 Ca -0.00 -0.74 0.06 0.00 -0.55 0.00 0.00 56.30 55.07 3ise h ASN 17 Cb 0.43 -0.26 -0.06 0.00 0.05 0.00 0.00 38.32 38.48 3ise h ASN 17 CO 0.03 1.48 0.53 -0.33 -1.65 0.00 0.00 177.43 177.49 3ise h GLU 18 N 0.32 0.94 -0.34 0.81 4.39 -0.55 -1.36 114.58 118.80 3ise h GLU 18 Ca -0.12 -0.06 -0.03 0.00 0.34 0.00 0.00 59.36 59.50 3ise h GLU 18 Cb 1.63 -0.21 -0.01 0.00 -0.10 0.00 0.00 28.75 30.05 3ise h GLU 18 CO 0.19 0.62 0.10 -0.07 -1.16 0.00 0.00 179.01 178.70 3ise h LEU 19 N 0.97 0.49 -0.72 1.33 3.38 -1.17 0.72 115.31 120.31 3ise h LEU 19 Ca 0.37 -0.21 0.07 0.00 0.09 0.00 0.00 57.88 58.20 3ise h LEU 19 Cb 0.17 -0.13 -0.06 0.00 0.09 0.00 0.00 40.66 40.73 3ise h LEU 19 CO -0.17 0.57 0.41 0.40 0.09 0.00 0.00 178.44 179.73 3ise h ILE 20 N 0.39 0.96 -0.39 1.22 2.04 -1.44 -2.95 117.51 117.34 3ise h ILE 20 Ca 0.11 -0.25 -0.16 0.00 1.00 0.00 0.00 64.86 65.55 3ise h ILE 20 Cb 0.25 0.16 -0.01 0.00 -0.74 0.00 0.00 36.82 36.48 3ise h ILE 20 CO -0.00 0.13 -0.38 0.00 0.00 0.00 0.00 178.15 177.90 3ise h ALA 21 N 1.38 0.57 -0.48 1.87 0.00 -0.74 -0.84 119.26 121.02 3ise h ALA 21 Ca 0.33 -0.45 0.10 0.00 0.00 0.00 0.00 54.91 54.88 3ise h ALA 21 Cb 0.22 -0.12 -0.10 0.00 0.00 0.00 0.00 17.79 17.79 3ise h ALA 21 CO -0.20 0.68 -0.20 0.82 0.00 0.00 0.00 179.25 180.35 3ise h ILE 22 N 0.78 0.38 0.03 0.00 2.04 -0.71 0.97 117.51 120.99 3ise h ILE 22 Ca 0.06 0.00 -0.22 0.00 1.00 0.00 0.00 64.86 65.70 3ise h ILE 22 Cb 0.98 0.38 -0.00 0.00 -0.74 0.00 0.00 36.82 37.44 3ise h ILE 22 CO 0.10 0.00 -0.99 0.78 0.00 0.00 0.00 178.15 178.04 3ise h ASN 23 N -0.10 0.37 -0.07 1.72 4.21 -1.36 -1.69 115.58 118.67 3ise h ASN 23 Ca 0.23 -0.32 -0.02 0.00 1.21 0.00 0.00 56.30 57.39 3ise h ASN 23 Cb 0.45 -0.12 -0.00 0.00 -1.12 0.00 0.00 38.32 37.53 3ise h ASN 23 CO -0.54 1.16 -0.05 -0.61 -1.29 0.00 0.00 177.43 176.09 3ise h GLN 24 N 0.13 0.15 -0.55 0.81 4.15 -0.87 -1.81 115.11 117.12 3ise h GLN 24 Ca -0.07 -0.07 -0.11 0.00 0.77 0.00 0.00 58.65 59.16 3ise h GLN 24 Cb 1.65 -0.00 -0.02 0.00 0.21 0.00 0.00 27.48 29.32 3ise h GLN 24 CO 0.16 0.56 -0.10 1.88 -1.93 0.00 0.00 178.83 179.40 3ise h TYR 25 N -0.26 1.17 -0.11 3.99 0.05 -0.87 -1.53 116.97 119.42 3ise h TYR 25 Ca 0.01 -0.24 0.00 0.00 0.05 0.00 0.00 58.73 58.55 3ise h TYR 25 Cb 0.53 -0.29 -0.01 0.00 1.01 0.00 0.00 36.73 37.97 3ise h TYR 25 CO 0.08 1.07 0.07 0.35 -1.05 0.00 0.00 178.16 178.68 3ise h PHE 26 N 0.93 0.14 -0.52 4.88 3.04 -1.31 0.25 116.94 124.35 3ise h PHE 26 Ca 0.14 0.00 -0.01 0.00 3.98 0.00 0.00 57.97 62.08 3ise h PHE 26 Cb 0.68 -0.05 -0.02 0.00 2.56 0.00 0.00 35.95 39.12 3ise h PHE 26 CO 0.05 0.11 0.28 1.25 -2.02 0.00 0.00 178.31 177.97 3ise h LEU 27 N 0.13 0.66 -0.09 0.59 5.85 -1.23 -0.83 115.31 120.39 3ise h LEU 27 Ca 0.04 -0.10 0.03 0.00 0.84 0.00 0.00 57.88 58.68 3ise h LEU 27 Cb 0.00 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 40.84 3ise h LEU 27 CO -0.01 0.57 -0.07 0.45 -0.34 0.00 0.00 178.44 179.04 3ise h HIS 28 N 0.69 -0.18 -0.14 1.25 3.86 -1.14 0.18 115.15 119.68 3ise h HIS 28 Ca 0.18 0.01 0.02 0.00 -1.16 0.00 0.00 60.37 59.42 3ise h HIS 28 Cb 0.07 0.09 -0.04 0.00 1.06 0.00 0.00 27.41 28.59 3ise h HIS 28 CO -0.01 -0.12 -0.29 1.03 0.86 0.00 0.00 177.93 179.40 3ise h SER 29 N -0.09 -0.94 -0.94 2.45 0.87 -0.36 -0.03 113.55 114.51 3ise h SER 29 Ca 0.06 0.12 0.20 0.00 -1.23 0.00 0.00 61.79 60.93 3ise h SER 29 Cb 0.17 0.38 -0.08 0.00 -0.44 0.00 0.00 62.40 62.43 3ise h SER 29 CO -0.14 -0.23 0.61 0.03 -0.53 0.00 0.00 176.83 176.56 3ise h ARG 30 N -0.26 0.51 0.25 2.24 -0.00 -1.00 0.30 114.38 116.42 3ise h ARG 30 Ca 0.03 -0.03 -0.01 0.00 -0.50 0.00 0.00 59.98 59.46 3ise h ARG 30 Cb 0.33 -0.12 0.00 0.00 0.00 0.00 0.00 29.97 30.19 3ise h ARG 30 CO -0.27 0.34 -0.12 0.52 0.00 0.00 0.00 179.97 180.44 3ise h MET 31 N 0.53 -0.32 -0.54 0.04 2.86 0.52 -2.06 114.93 115.96 3ise h MET 31 Ca 0.50 0.02 0.05 0.00 -2.06 0.00 0.00 59.70 58.21 3ise h MET 31 Cb 1.07 0.07 -0.05 0.00 0.06 0.00 0.00 31.60 32.76 3ise h MET 31 CO -0.23 -0.17 0.29 -1.49 1.06 0.00 0.00 176.91 176.36 3ise h TRP 32 N -0.39 0.53 -0.88 -0.22 6.55 0.13 -1.21 115.95 120.46 3ise h TRP 32 Ca -0.03 0.02 0.14 0.00 0.95 0.00 0.00 58.89 59.97 3ise h TRP 32 Cb 0.29 -0.16 -0.09 0.00 -0.86 0.00 0.00 29.16 28.35 3ise h TRP 32 CO -0.05 0.26 0.48 -0.91 -1.05 0.00 0.00 178.44 177.18 3ise h ASN 33 N 0.55 0.63 0.21 -3.49 -0.26 -0.87 0.30 115.58 112.66 3ise h ASN 33 Ca 0.24 0.08 -0.08 0.00 -0.56 0.00 0.00 56.30 55.98 3ise h ASN 33 Cb 0.13 -0.03 -0.01 0.00 -1.06 0.00 0.00 38.32 37.35 3ise h ASN 33 CO -0.16 0.29 -0.31 -0.78 -1.06 0.00 0.00 177.43 175.41 3ise h ASP 34 N 0.71 0.16 0.91 5.81 3.58 -0.50 -1.82 116.42 125.28 3ise h ASP 34 Ca 0.47 -0.05 0.00 0.00 0.42 0.00 0.00 57.03 57.86 3ise h ASP 34 Cb 0.60 -0.04 0.00 0.00 1.72 0.00 0.00 39.33 41.61 3ise h ASP 34 CO -0.33 0.47 -0.36 0.79 -2.88 0.00 0.00 179.24 176.93 3ise n TRP 35 N -4.13 0.39 -0.30 0.28 8.01 -0.67 -4.94 117.44 116.08 3ise n TRP 35 Ca -0.01 0.11 0.00 0.00 -1.31 0.00 0.00 57.50 56.29 3ise n TRP 35 Cb 0.39 -0.58 0.00 0.00 -2.01 0.00 0.00 31.31 29.10 3ise n TRP 35 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.69 177.09 3ise n GLY 36 N 1.40 0.84 2.93 6.99 0.00 -0.02 -4.98 105.19 112.35 3ise n GLY 36 Ca 0.05 -0.12 -0.43 0.00 0.00 0.00 0.00 46.02 45.52 3ise n GLY 36 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3ise n LEU 37 N 0.00 6.59 0.04 0.99 4.77 -0.50 -4.47 117.00 124.42 3ise n LEU 37 Ca 0.00 -5.09 0.12 0.00 -0.03 0.00 0.00 56.01 51.02 3ise n LEU 37 Cb 0.00 -1.32 0.49 0.00 -2.33 0.00 0.00 43.42 40.26 3ise n LEU 37 CO 0.00 1.65 0.88 0.29 -1.33 0.00 0.00 177.39 178.89 3ise n LYS 38 N 1.84 0.09 0.02 3.23 5.02 -0.62 -1.08 118.16 126.66 3ise n LYS 38 Ca 0.31 0.15 -0.19 0.00 -2.02 0.00 0.00 58.31 56.57 3ise n LYS 38 Cb 0.33 -1.62 -0.12 0.00 -0.02 0.00 0.00 35.03 33.60 3ise n LYS 38 CO 0.00 0.00 0.00 -0.09 -0.52 0.00 0.00 177.40 176.79 3ise h ARG 39 N 0.00 0.41 -0.48 1.97 2.43 -1.53 -1.93 114.38 115.25 3ise h ARG 39 Ca 0.00 -0.50 -0.01 0.00 -0.81 0.00 0.00 59.98 58.66 3ise h ARG 39 Cb 0.49 0.16 -0.02 0.00 -0.42 0.00 0.00 29.97 30.18 3ise h ARG 39 CO 0.00 1.17 0.26 -0.07 -1.51 0.00 0.00 179.97 179.83 3ise h LEU 40 N -0.12 0.60 -0.40 3.80 3.38 -1.61 -2.14 115.31 118.82 3ise h LEU 40 Ca -0.10 -0.09 0.08 0.00 0.09 0.00 0.00 57.88 57.85 3ise h LEU 40 Cb 1.46 -0.15 -0.09 0.00 0.09 0.00 0.00 40.66 41.97 3ise h LEU 40 CO 0.14 0.52 -0.38 1.23 0.09 0.00 0.00 178.44 180.04 3ise h GLY 41 N 0.64 -0.40 1.11 0.83 0.00 -1.09 -0.86 103.07 103.29 3ise h GLY 41 Ca 0.17 0.48 -0.18 0.00 0.00 0.00 0.00 47.33 47.80 3ise h GLY 41 CO -0.03 -0.20 -0.55 0.00 0.00 0.00 0.00 176.54 175.76 3ise h ALA 42 N 0.60 0.41 -0.28 3.60 0.00 -1.28 -1.53 119.26 120.77 3ise h ALA 42 Ca 0.16 -0.52 -0.01 0.00 0.00 0.00 0.00 54.91 54.54 3ise h ALA 42 Cb 0.56 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 3ise h ALA 42 CO -0.56 0.63 0.14 1.25 0.00 0.00 0.00 179.25 180.71 3ise h HIS 43 N 0.59 0.40 -0.67 0.00 6.17 -1.33 -2.22 115.15 118.09 3ise h HIS 43 Ca 0.00 -0.02 -0.02 0.00 0.71 0.00 0.00 60.37 61.05 3ise h HIS 43 Cb 1.16 -0.12 -0.03 0.00 2.52 0.00 0.00 27.41 30.94 3ise h HIS 43 CO 0.08 0.35 0.34 1.49 0.71 0.00 0.00 177.93 180.90 3ise h GLU 44 N 0.33 0.95 -0.68 5.26 4.57 -1.03 -1.91 114.58 122.05 3ise h GLU 44 Ca 0.10 -0.13 0.14 0.00 -1.18 0.00 0.00 59.36 58.29 3ise h GLU 44 Cb 0.10 -0.18 -0.10 0.00 -0.16 0.00 0.00 28.75 28.41 3ise h GLU 44 CO -0.01 0.74 0.16 -0.92 -1.18 0.00 0.00 179.01 177.79 3ise h TYR 45 N 0.92 0.24 0.00 0.92 3.20 -1.25 -1.51 116.97 119.50 3ise h TYR 45 Ca 0.23 0.04 -0.08 0.00 3.14 0.00 0.00 58.73 62.06 3ise h TYR 45 Cb 0.09 -0.00 -0.01 0.00 1.54 0.00 0.00 36.73 38.35 3ise h TYR 45 CO 0.00 -0.06 -0.40 0.45 -1.64 0.00 0.00 178.16 176.50 3ise h HIS 46 N 0.27 0.00 -0.48 -3.82 3.86 -0.72 -2.06 115.15 112.20 3ise h HIS 46 Ca 0.38 0.00 -0.08 0.00 -1.16 0.00 0.00 60.37 59.51 3ise h HIS 46 Cb 0.61 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 29.06 3ise h HIS 46 CO -0.26 0.40 -0.02 0.93 0.86 0.00 0.00 177.93 179.85 3ise h GLU 47 N 0.00 0.85 -0.70 2.45 4.39 -0.98 -0.97 114.58 119.61 3ise h GLU 47 Ca -0.00 -0.28 0.04 0.00 0.34 0.00 0.00 59.36 59.46 3ise h GLU 47 Cb 0.75 -0.07 -0.05 0.00 -0.10 0.00 0.00 28.75 29.27 3ise h GLU 47 CO 0.05 0.90 0.43 1.03 -1.16 0.00 0.00 179.01 180.26 3ise h SER 48 N 0.70 0.68 -0.44 1.42 0.87 -0.68 -2.43 113.55 113.68 3ise h SER 48 Ca 0.13 0.01 -0.11 0.00 -1.23 0.00 0.00 61.79 60.59 3ise h SER 48 Cb 0.53 -0.13 -0.01 0.00 -0.44 0.00 0.00 62.40 62.34 3ise h SER 48 CO 0.03 0.46 -0.16 0.40 -0.53 0.00 0.00 176.83 177.03 3ise h ILE 49 N 0.81 1.27 -0.54 2.23 1.08 -1.15 -2.41 117.51 118.82 3ise h ILE 49 Ca 0.29 -1.29 0.10 0.00 -0.39 0.00 0.00 64.86 63.58 3ise h ILE 49 Cb 0.08 1.18 -0.08 0.00 -3.07 0.00 0.00 36.82 34.93 3ise h ILE 49 CO -0.14 0.44 0.06 0.44 -0.69 0.00 0.00 178.15 178.27 3ise h ASP 50 N 0.71 -0.10 -0.01 1.72 5.19 -1.00 -2.03 116.42 120.92 3ise h ASP 50 Ca 0.11 0.11 -0.09 0.00 -0.62 0.00 0.00 57.03 56.53 3ise h ASP 50 Cb 0.71 0.18 -0.01 0.00 0.18 0.00 0.00 39.33 40.38 3ise h ASP 50 CO 0.05 -0.03 -0.27 -0.33 -3.12 0.00 0.00 179.24 175.55 3ise h GLU 51 N 0.19 0.43 -0.81 3.56 4.39 -1.26 -2.36 114.58 118.71 3ise h GLU 51 Ca 0.28 -0.16 -0.02 0.00 0.34 0.00 0.00 59.36 59.80 3ise h GLU 51 Cb 0.41 -0.02 -0.04 0.00 -0.10 0.00 0.00 28.75 28.99 3ise h GLU 51 CO -0.40 0.67 0.45 0.52 -1.16 0.00 0.00 179.01 179.08 3ise h MET 52 N 0.38 1.13 -0.22 2.33 2.86 -1.02 0.07 114.93 120.46 3ise h MET 52 Ca 0.05 -0.13 -0.10 0.00 -2.06 0.00 0.00 59.70 57.47 3ise h MET 52 Cb 0.67 -0.22 -0.01 0.00 0.06 0.00 0.00 31.60 32.10 3ise h MET 52 CO 0.05 0.82 -0.28 0.87 1.06 0.00 0.00 176.91 179.43 3ise h LYS 53 N 1.13 0.43 -0.35 1.72 1.57 -1.09 -1.30 116.57 118.69 3ise h LYS 53 Ca 0.29 -0.17 -0.10 0.00 -1.87 0.00 0.00 60.65 58.79 3ise h LYS 53 Cb 0.02 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.30 3ise h LYS 53 CO -0.05 0.68 -0.19 0.45 -0.57 0.00 0.00 179.45 179.78 3ise h HIS 54 N 0.38 0.86 -0.37 -1.35 3.86 -1.01 -2.10 115.15 115.42 3ise h HIS 54 Ca 0.05 -0.22 0.08 0.00 -1.16 0.00 0.00 60.37 59.12 3ise h HIS 54 Cb 0.70 -0.20 -0.08 0.00 1.06 0.00 0.00 27.41 28.90 3ise h HIS 54 CO 0.02 0.95 -0.13 0.00 0.86 0.00 0.00 177.93 179.63 3ise h ALA 55 N 0.78 0.19 -0.84 2.45 0.00 -0.79 -1.75 119.26 119.30 3ise h ALA 55 Ca 0.08 0.14 0.06 0.00 0.00 0.00 0.00 54.91 55.18 3ise h ALA 55 Cb 0.73 0.34 -0.06 0.00 0.00 0.00 0.00 17.79 18.81 3ise h ALA 55 CO 0.05 -0.49 0.52 0.22 0.00 0.00 0.00 179.25 179.55 3ise h ASP 56 N -0.05 0.82 -0.54 0.00 3.58 -1.06 -0.16 116.42 119.00 3ise h ASP 56 Ca 0.18 0.01 -0.11 0.00 0.42 0.00 0.00 57.03 57.54 3ise h ASP 56 Cb 0.33 -0.16 -0.02 0.00 1.72 0.00 0.00 39.33 41.20 3ise h ASP 56 CO -0.41 0.53 -0.07 0.11 -2.88 0.00 0.00 179.24 176.52 3ise h LYS 57 N 0.95 1.02 -0.30 0.28 1.79 -0.81 -0.68 116.57 118.82 3ise h LYS 57 Ca 0.36 -0.35 -0.15 0.00 -2.18 0.00 0.00 60.65 58.33 3ise h LYS 57 Cb 0.15 -0.08 -0.00 0.00 -1.58 0.00 0.00 32.23 30.72 3ise h LYS 57 CO -0.16 1.04 -0.39 -0.07 -1.08 0.00 0.00 179.45 178.78 3ise h LEU 58 N 0.92 0.87 -0.60 2.94 3.38 -0.76 -0.97 115.31 121.09 3ise h LEU 58 Ca 0.15 -0.50 0.01 0.00 0.09 0.00 0.00 57.88 57.63 3ise h LEU 58 Cb 0.63 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 41.10 3ise h LEU 58 CO 0.04 1.19 0.39 0.40 0.09 0.00 0.00 178.44 180.56 3ise h ILE 59 N 0.56 1.14 -0.41 1.22 2.04 -0.92 -0.81 117.51 120.33 3ise h ILE 59 Ca 0.04 -0.27 -0.00 0.00 1.00 0.00 0.00 64.86 65.62 3ise h ILE 59 Cb 0.99 0.27 -0.02 0.00 -0.74 0.00 0.00 36.82 37.32 3ise h ILE 59 CO 0.09 0.15 0.25 -0.33 0.00 0.00 0.00 178.15 178.30 3ise h GLU 60 N 0.79 0.55 -0.44 2.37 5.08 -0.95 -1.44 114.58 120.54 3ise h GLU 60 Ca 0.22 -0.05 -0.08 0.00 -1.00 0.00 0.00 59.36 58.46 3ise h GLU 60 Cb -0.07 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.05 3ise h GLU 60 CO -0.06 0.41 -0.02 -0.09 -1.00 0.00 0.00 179.01 178.25 3ise h ARG 61 N 0.54 0.80 -0.31 2.33 9.65 -1.07 -1.34 114.38 124.97 3ise h ARG 61 Ca 0.15 -0.26 -0.02 0.00 -1.10 0.00 0.00 59.98 58.75 3ise h ARG 61 Cb -0.00 -0.07 -0.01 0.00 -1.39 0.00 0.00 29.97 28.50 3ise h ARG 61 CO -0.03 0.87 0.13 0.82 2.80 0.00 0.00 179.97 184.56 3ise h ILE 62 N 0.64 1.18 -0.32 1.20 2.04 -0.95 -0.66 117.51 120.63 3ise h ILE 62 Ca 0.12 -0.54 -0.02 0.00 1.00 0.00 0.00 64.86 65.43 3ise h ILE 62 Cb 0.52 0.96 -0.02 0.00 -0.74 0.00 0.00 36.82 37.54 3ise h ILE 62 CO 0.03 0.19 0.10 -0.07 0.00 0.00 0.00 178.15 178.40 3ise h LEU 63 N 0.35 0.41 -0.56 1.44 4.07 -1.16 -0.03 115.31 119.82 3ise h LEU 63 Ca 0.10 -0.04 -0.06 0.00 0.08 0.00 0.00 57.88 57.96 3ise h LEU 63 Cb 0.17 -0.10 -0.02 0.00 1.08 0.00 0.00 40.66 41.79 3ise h LEU 63 CO -0.01 0.40 0.11 0.15 -1.08 0.00 0.00 178.44 178.01 3ise h PHE 64 N 0.45 0.97 0.00 1.13 3.57 -0.01 -1.82 116.94 121.23 3ise h PHE 64 Ca 0.11 -0.13 0.00 0.00 3.53 0.00 0.00 57.97 61.48 3ise h PHE 64 Cb 0.13 -0.27 0.00 0.00 2.79 0.00 0.00 35.95 38.60 3ise h PHE 64 CO 0.00 0.85 0.00 1.28 -2.23 0.00 0.00 178.31 178.21 3ise n LEU 65 N -4.36 0.00 -1.56 0.59 4.77 -0.39 -4.87 117.00 111.18 3ise n LEU 65 Ca 0.02 0.00 -0.15 0.00 -0.03 0.00 0.00 56.01 55.86 3ise n LEU 65 Cb 0.26 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.33 3ise n LEU 65 CO 0.41 0.00 -0.18 -0.62 -1.33 0.00 0.00 177.39 175.67 3ise n GLU 66 N -0.67 -1.14 -2.63 3.23 1.02 -0.69 -4.15 120.64 115.61 3ise n GLU 66 Ca 0.07 0.76 -0.23 0.00 -0.02 0.00 0.00 57.16 57.74 3ise n GLU 66 Cb 0.03 -5.04 0.11 0.00 -0.02 0.00 0.00 31.44 26.52 3ise n GLU 66 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 3ise s GLY 67 N -2.44 1.75 -0.36 0.62 0.00 -0.07 -5.00 107.32 101.83 3ise s GLY 67 Ca 0.00 -1.80 -0.03 0.00 0.00 0.00 0.00 44.72 42.89 3ise s GLY 67 CO 0.00 -1.23 0.12 1.08 0.00 0.00 0.00 173.10 173.07 3ise s LEU 68 N -5.12 4.66 0.23 0.66 1.43 -1.26 -4.31 118.68 114.97 3ise s LEU 68 Ca 0.66 -1.67 -0.32 0.00 -1.03 0.00 0.00 54.13 51.78 3ise s LEU 68 Cb -0.05 -1.79 -0.12 0.00 0.03 0.00 0.00 46.19 44.26 3ise s LEU 68 CO 0.44 -0.41 1.67 -2.65 0.23 0.00 0.00 176.35 175.62 3ise n PRO 69 N 4.62 2.69 -3.51 1.29 -0.02 -1.26 -4.93 135.00 133.87 3ise n PRO 69 Ca -0.07 0.97 -0.42 0.00 -2.02 0.00 0.00 63.50 61.96 3ise n PRO 69 Cb 0.42 -2.78 -0.10 0.00 -0.02 0.00 0.00 33.50 31.02 3ise n PRO 69 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 3ise s ASN 70 N 0.92 5.92 -0.05 2.55 3.84 -1.26 -4.85 114.94 122.00 3ise s ASN 70 Ca 0.72 -1.15 0.12 0.00 0.21 0.00 0.00 52.86 52.76 3ise s ASN 70 Cb -0.52 -2.09 0.37 0.00 -0.55 0.00 0.00 41.25 38.46 3ise s ASN 70 CO 0.38 -0.50 1.30 0.18 -2.79 0.00 0.00 177.10 175.68 3ise n LEU 71 N 5.08 3.21 0.02 3.21 4.32 -1.26 -4.68 117.00 126.90 3ise n LEU 71 Ca -0.11 -2.30 -0.22 0.00 -0.02 0.00 0.00 56.01 53.36 3ise n LEU 71 Cb 0.45 -0.32 -0.14 0.00 -1.62 0.00 0.00 43.42 41.79 3ise n LEU 71 CO 0.41 0.71 -0.69 -0.61 -1.22 0.00 0.00 177.39 175.99 3ise h GLN 72 N 1.96 0.29 -5.68 3.23 5.75 -2.01 -3.45 115.11 115.19 3ise h GLN 72 Ca 0.00 -0.49 -0.63 0.00 -0.15 0.00 0.00 58.65 57.38 3ise h GLN 72 Cb 0.94 0.18 -0.13 0.00 1.07 0.00 0.00 27.48 29.55 3ise h GLN 72 CO 0.07 1.24 0.29 -0.51 -2.65 0.00 0.00 178.83 177.27 3ise s ASP 73 N -7.11 6.44 -0.27 -0.69 1.01 -1.26 -5.01 116.67 109.79 3ise s ASP 73 Ca -0.21 0.04 -0.03 0.00 0.71 0.00 0.00 52.55 53.06 3ise s ASP 73 Cb 0.06 -2.37 0.03 0.00 1.01 0.00 0.00 42.92 41.65 3ise s ASP 73 CO 0.78 -0.79 -0.01 -0.22 0.21 0.00 0.00 175.17 175.14 3ise s LEU 74 N 3.07 3.50 0.00 1.23 2.96 -1.26 -4.93 118.68 123.25 3ise s LEU 74 Ca 0.28 -0.92 0.00 0.00 -0.22 0.00 0.00 54.13 53.27 3ise s LEU 74 Cb -0.13 -1.72 0.00 0.00 0.50 0.00 0.00 46.19 44.84 3ise s LEU 74 CO 0.19 -0.17 0.00 0.61 -1.32 0.00 0.00 176.35 175.66 3ise n GLY 75 N 4.70 -1.66 3.61 7.98 0.00 -1.26 -4.96 105.19 113.61 3ise n GLY 75 Ca -0.15 -1.50 -0.43 0.00 0.00 0.00 0.00 46.02 43.94 3ise n GLY 75 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3ise s LYS 76 N -0.68 3.81 0.35 1.61 2.47 -1.26 -4.93 119.74 121.11 3ise s LYS 76 Ca 0.00 0.67 -0.28 0.00 -1.56 0.00 0.00 55.97 54.80 3ise s LYS 76 Cb 0.00 -3.85 -0.11 0.00 -1.46 0.00 0.00 37.83 32.41 3ise s LYS 76 CO 0.00 -1.19 1.44 -0.51 0.16 0.00 0.00 175.35 175.25 3ise s LEU 77 N 4.08 4.35 -0.53 5.43 1.02 -1.26 -5.00 118.68 126.77 3ise s LEU 77 Ca 0.45 2.92 -0.05 0.00 0.02 0.00 0.00 54.13 57.48 3ise s LEU 77 Cb -0.09 -3.66 0.14 0.00 0.02 0.00 0.00 46.19 42.60 3ise s LEU 77 CO 0.25 -0.77 0.36 -0.76 0.02 0.00 0.00 176.35 175.46 3ise s LEU 78 N -1.83 5.45 -0.27 1.79 1.43 -1.26 -5.06 118.68 118.93 3ise s LEU 78 Ca 0.53 -2.36 -0.14 0.00 -1.03 0.00 0.00 54.13 51.12 3ise s LEU 78 Cb -0.44 -1.91 -0.04 0.00 0.03 0.00 0.00 46.19 43.83 3ise s LEU 78 CO 0.58 -0.51 0.33 -0.63 0.23 0.00 0.00 176.35 176.35 3ise s ILE 79 N 0.67 5.21 0.90 -0.59 -1.09 -1.26 -4.71 121.20 120.32 3ise s ILE 79 Ca 0.12 0.47 -0.14 0.00 -2.23 0.00 0.00 60.65 58.86 3ise s ILE 79 Cb -0.22 -3.66 0.16 0.00 -1.58 0.00 0.00 42.46 37.16 3ise s ILE 79 CO -0.03 0.18 1.26 -0.83 -1.23 0.00 0.00 174.94 174.28 3ise s GLY 80 N 1.67 1.72 0.00 6.18 0.00 -1.26 -4.96 107.32 110.67 3ise s GLY 80 Ca 0.13 -1.03 0.00 0.00 0.00 0.00 0.00 44.72 43.82 3ise s GLY 80 CO 0.10 -0.37 0.47 -1.84 0.00 0.00 0.00 173.10 171.46 3ise n GLU 81 N -3.57 -0.23 -4.09 2.90 0.28 -1.26 -4.80 120.64 109.86 3ise n GLU 81 Ca 0.13 -0.53 -0.11 0.00 -0.16 0.00 0.00 57.16 56.48 3ise n GLU 81 Cb 0.60 -0.88 -0.07 0.00 1.43 0.00 0.00 31.44 32.52 3ise n GLU 81 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 3ise s ASN 82 N -0.13 0.15 0.14 -1.84 2.20 -1.26 -5.04 114.94 109.16 3ise s ASN 82 Ca 0.00 -1.18 -0.19 0.00 -0.94 0.00 0.00 52.86 50.55 3ise s ASN 82 Cb 0.00 0.52 0.02 0.00 -2.00 0.00 0.00 41.25 39.79 3ise s ASN 82 CO 0.00 -1.05 1.69 0.74 -2.94 0.00 0.00 177.10 175.54 3ise h THR 83 N 2.37 0.72 -0.65 0.54 2.02 -1.99 -0.83 112.91 115.08 3ise h THR 83 Ca -0.30 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 66.87 3ise h THR 83 Cb 1.25 0.72 -0.03 0.00 -1.74 0.00 0.00 68.15 68.34 3ise h THR 83 CO 0.42 0.00 0.35 -0.61 0.37 0.00 0.00 175.52 176.06 3ise h GLN 84 N -0.01 0.90 -0.48 6.66 4.15 -2.00 -1.87 115.11 122.46 3ise h GLN 84 Ca 0.13 -0.09 -0.13 0.00 0.77 0.00 0.00 58.65 59.33 3ise h GLN 84 Cb 0.21 -0.18 -0.01 0.00 0.21 0.00 0.00 27.48 27.70 3ise h GLN 84 CO -0.29 0.66 -0.21 0.93 -1.93 0.00 0.00 178.83 178.00 3ise h GLU 85 N 0.91 0.99 0.13 1.69 5.08 -1.81 -2.43 114.58 119.13 3ise h GLU 85 Ca 0.23 -0.42 -0.00 0.00 -1.00 0.00 0.00 59.36 58.17 3ise h GLU 85 Cb 0.03 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.24 3ise h GLU 85 CO -0.04 1.09 -0.08 0.52 -1.00 0.00 0.00 179.01 179.50 3ise h MET 86 N 0.85 -0.19 -0.43 2.33 2.86 -0.57 -0.81 114.93 118.96 3ise h MET 86 Ca 0.11 0.01 -0.04 0.00 -2.06 0.00 0.00 59.70 57.73 3ise h MET 86 Cb 0.78 0.04 -0.02 0.00 0.06 0.00 0.00 31.60 32.47 3ise h MET 86 CO 0.07 -0.13 0.10 -0.07 1.06 0.00 0.00 176.91 177.94 3ise h LEU 87 N -0.20 0.59 -0.45 1.22 3.38 -1.42 -1.90 115.31 116.53 3ise h LEU 87 Ca -0.01 -0.09 -0.15 0.00 0.09 0.00 0.00 57.88 57.72 3ise h LEU 87 Cb 0.17 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 3ise h LEU 87 CO 0.01 0.59 -0.32 -0.61 0.09 0.00 0.00 178.44 178.21 3ise h GLN 88 N 0.63 0.95 -0.78 1.13 5.75 -1.12 -2.49 115.11 119.18 3ise h GLN 88 Ca 0.14 -0.46 0.03 0.00 -0.15 0.00 0.00 58.65 58.22 3ise h GLN 88 Cb 0.24 -0.00 -0.05 0.00 1.07 0.00 0.00 27.48 28.74 3ise h GLN 88 CO -0.00 1.12 0.50 0.00 -2.65 0.00 0.00 178.83 177.80 3ise h ASP 90 N 0.97 1.06 -0.30 0.00 3.32 -1.26 -1.77 116.42 118.44 3ise h ASP 90 Ca 0.31 -0.25 -0.06 0.00 0.02 0.00 0.00 57.03 57.05 3ise h ASP 90 Cb 0.01 -0.28 -0.01 0.00 0.22 0.00 0.00 39.33 39.27 3ise h ASP 90 CO -0.11 1.03 -0.05 0.25 -1.72 0.00 0.00 179.24 178.64 3ise h LEU 91 N 1.04 0.56 -1.03 1.55 5.85 -1.30 -0.81 115.31 121.17 3ise h LEU 91 Ca 0.21 -0.35 0.03 0.00 0.84 0.00 0.00 57.88 58.61 3ise h LEU 91 Cb 0.41 -0.15 -0.06 0.00 0.37 0.00 0.00 40.66 41.23 3ise h LEU 91 CO 0.01 0.77 0.65 0.78 -0.34 0.00 0.00 178.44 180.31 3ise h ASN 92 N 0.33 1.10 -0.27 1.25 2.35 -1.02 0.12 115.58 119.42 3ise h ASN 92 Ca 0.08 -0.02 -0.12 0.00 -0.55 0.00 0.00 56.30 55.69 3ise h ASN 92 Cb 0.52 -0.26 -0.01 0.00 0.05 0.00 0.00 38.32 38.62 3ise h ASN 92 CO 0.02 0.76 -0.25 0.25 -1.65 0.00 0.00 177.43 176.57 3ise h LEU 93 N 1.28 0.78 -0.30 1.61 5.85 -1.10 -2.29 115.31 121.14 3ise h LEU 93 Ca 0.39 -0.29 -0.19 0.00 0.84 0.00 0.00 57.88 58.63 3ise h LEU 93 Cb -0.04 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 40.76 3ise h LEU 93 CO -0.11 1.00 -0.86 -0.33 -0.34 0.00 0.00 178.44 177.79 3ise h GLU 94 N 0.66 0.10 -0.60 1.25 4.39 0.14 -1.18 114.58 119.34 3ise h GLU 94 Ca 0.09 -0.11 -0.10 0.00 0.34 0.00 0.00 59.36 59.58 3ise h GLU 94 Cb 0.77 0.03 -0.02 0.00 -0.10 0.00 0.00 28.75 29.43 3ise h GLU 94 CO 0.06 0.90 0.00 -0.07 -1.16 0.00 0.00 179.01 178.74 3ise h LEU 95 N 0.05 1.04 -0.59 1.33 3.38 -0.76 -0.15 115.31 119.61 3ise h LEU 95 Ca -0.03 -0.30 -0.12 0.00 0.09 0.00 0.00 57.88 57.52 3ise h LEU 95 Cb 1.50 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.96 3ise h LEU 95 CO 0.12 1.09 -0.15 0.50 0.09 0.00 0.00 178.44 180.09 3ise h LYS 96 N 0.96 0.96 -0.27 1.13 1.63 -1.26 -2.80 116.57 116.91 3ise h LYS 96 Ca 0.17 -0.37 -0.12 0.00 -0.85 0.00 0.00 60.65 59.48 3ise h LYS 96 Cb 0.55 -0.05 -0.00 0.00 -0.60 0.00 0.00 32.23 32.13 3ise h LYS 96 CO 0.03 1.04 -0.30 0.00 -3.45 0.00 0.00 179.45 176.77 3ise h ALA 97 N 0.97 0.41 -0.87 5.00 0.00 -0.93 -2.70 119.26 121.14 3ise h ALA 97 Ca 0.13 -0.41 0.14 0.00 0.00 0.00 0.00 54.91 54.77 3ise h ALA 97 Cb 0.71 -0.08 -0.09 0.00 0.00 0.00 0.00 17.79 18.32 3ise h ALA 97 CO 0.05 0.43 0.47 1.15 0.00 0.00 0.00 179.25 181.35 3ise h THR 98 N 0.42 0.76 -0.08 0.00 2.02 -1.07 -2.29 112.91 112.66 3ise h THR 98 Ca 0.04 -0.23 -0.01 0.00 0.77 0.00 0.00 66.41 66.98 3ise h THR 98 Cb 0.87 0.02 -0.00 0.00 -1.74 0.00 0.00 68.15 67.29 3ise h THR 98 CO 0.07 0.12 0.02 0.50 0.37 0.00 0.00 175.52 176.61 3ise h LYS 99 N 0.68 0.14 0.00 6.66 3.64 -1.20 -1.66 116.57 124.83 3ise h LYS 99 Ca 0.47 -0.03 -0.02 0.00 -1.27 0.00 0.00 60.65 59.80 3ise h LYS 99 Cb 0.64 -0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 32.44 3ise h LYS 99 CO -0.35 0.33 -0.10 -0.44 -2.27 0.00 0.00 179.45 176.62 3ise h ASP 100 N -0.08 0.00 0.21 4.20 3.32 -1.42 -2.78 116.42 119.87 3ise h ASP 100 Ca 0.03 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.07 3ise h ASP 100 Cb 0.25 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.80 3ise h ASP 100 CO 0.00 0.10 -0.10 -0.07 -1.72 0.00 0.00 179.24 177.45 3ise h LEU 101 N 0.00 -0.23 -1.01 1.55 -0.00 -1.13 -2.03 115.31 112.46 3ise h LEU 101 Ca -0.00 -0.29 0.18 0.00 -0.00 0.00 0.00 57.88 57.77 3ise h LEU 101 Cb 0.21 0.06 -0.10 0.00 -0.00 0.00 0.00 40.66 40.83 3ise h LEU 101 CO 0.01 0.24 0.61 0.03 -0.00 0.00 0.00 178.44 179.34 3ise h ARG 102 N -0.80 0.76 -0.07 1.13 3.08 -1.17 -0.48 114.38 116.83 3ise h ARG 102 Ca -0.03 -0.05 -0.19 0.00 0.07 0.00 0.00 59.98 59.78 3ise h ARG 102 Cb 0.51 -0.17 -0.00 0.00 0.08 0.00 0.00 29.97 30.39 3ise h ARG 102 CO 0.05 0.51 -0.76 0.93 -1.07 0.00 0.00 179.97 179.62 3ise h GLU 103 N 0.79 0.42 -0.57 0.04 5.08 -1.47 -1.43 114.58 117.44 3ise h GLU 103 Ca 0.57 -0.36 -0.08 0.00 -1.00 0.00 0.00 59.36 58.49 3ise h GLU 103 Cb 0.86 0.08 -0.02 0.00 0.50 0.00 0.00 28.75 30.17 3ise h GLU 103 CO -0.37 1.00 0.03 0.00 -1.00 0.00 0.00 179.01 178.67 3ise h ALA 104 N 0.90 0.77 -0.55 3.43 0.00 -0.92 -2.85 119.26 120.04 3ise h ALA 104 Ca -0.04 -0.29 -0.06 0.00 0.00 0.00 0.00 54.91 54.53 3ise h ALA 104 Cb 1.35 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.90 3ise h ALA 104 CO 0.13 0.57 0.11 0.82 0.00 0.00 0.00 179.25 180.89 3ise h ILE 105 N 0.88 1.23 -0.25 0.00 2.04 -0.89 -0.71 117.51 119.82 3ise h ILE 105 Ca 0.17 -0.87 -0.02 0.00 1.00 0.00 0.00 64.86 65.14 3ise h ILE 105 Cb 0.50 0.69 -0.01 0.00 -0.74 0.00 0.00 36.82 37.26 3ise h ILE 105 CO 0.02 0.32 0.09 0.58 0.00 0.00 0.00 178.15 179.16 3ise h VAL 106 N 0.82 1.19 -0.21 1.67 2.07 -1.19 -2.79 116.25 117.81 3ise h VAL 106 Ca 0.18 -0.58 -0.08 0.00 0.82 0.00 0.00 66.70 67.04 3ise h VAL 106 Cb 0.33 1.10 -0.01 0.00 -1.52 0.00 0.00 31.29 31.19 3ise h VAL 106 CO 0.00 0.19 -0.21 -0.74 0.02 0.00 0.00 177.57 176.83 3ise h HIS 107 N 0.24 0.40 -0.85 1.57 -0.00 -1.24 -2.05 115.15 113.23 3ise h HIS 107 Ca 0.08 -0.07 -0.03 0.00 -0.00 0.00 0.00 60.37 60.35 3ise h HIS 107 Cb 0.21 -0.10 -0.04 0.00 -0.00 0.00 0.00 27.41 27.48 3ise h HIS 107 CO -0.00 0.56 0.42 0.00 -0.00 0.00 0.00 177.93 178.91 3ise h GLU 109 N 1.21 0.72 -0.94 0.00 4.57 -1.20 0.60 114.58 119.53 3ise h GLU 109 Ca 0.29 -0.25 0.04 0.00 -1.18 0.00 0.00 59.36 58.26 3ise h GLU 109 Cb 0.10 -0.05 -0.06 0.00 -0.16 0.00 0.00 28.75 28.58 3ise h GLU 109 CO -0.04 0.84 0.61 1.96 -1.18 0.00 0.00 179.01 181.20 3ise h GLN 110 N 0.54 1.14 -0.46 1.92 4.20 -1.11 -2.85 115.11 118.49 3ise h GLN 110 Ca 0.11 -0.07 0.00 0.00 0.06 0.00 0.00 58.65 58.75 3ise h GLN 110 Cb 0.54 -0.26 0.00 0.00 0.30 0.00 0.00 27.48 28.06 3ise h GLN 110 CO 0.03 0.76 0.00 1.33 -0.67 0.00 0.00 178.83 180.28 3ise n VAL 111 N -4.49 0.79 -1.88 -0.54 0.24 -0.92 -4.98 118.33 106.55 3ise n VAL 111 Ca 0.13 -0.90 -0.02 0.00 -2.04 0.00 0.00 64.34 61.51 3ise n VAL 111 Cb 0.10 0.68 -0.00 0.00 -1.47 0.00 0.00 33.84 33.15 3ise n VAL 111 CO 0.00 0.00 0.00 1.41 -2.14 0.00 0.00 176.83 176.10 3ise n HIS 112 N 1.16 -0.09 -3.03 6.34 8.25 -0.60 -4.96 115.22 122.29 3ise n HIS 112 Ca 0.18 0.00 -0.44 0.00 -0.26 0.00 0.00 57.72 57.20 3ise n HIS 112 Cb 0.53 -1.25 0.00 0.00 1.12 0.00 0.00 29.99 30.39 3ise n HIS 112 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 3ise n ASP 113 N 1.56 5.69 0.17 0.41 -0.08 0.10 -4.83 116.55 119.58 3ise n ASP 113 Ca -0.03 -3.15 0.04 0.00 -1.51 0.00 0.00 54.79 50.14 3ise n ASP 113 Cb 0.45 -1.39 0.25 0.00 2.34 0.00 0.00 41.12 42.76 3ise n ASP 113 CO 0.00 0.00 0.00 1.88 0.12 0.00 0.00 177.20 179.20 3ise h TYR 114 N 6.23 0.00 -0.13 -0.67 0.05 -1.93 -2.05 116.97 118.47 3ise h TYR 114 Ca 0.24 0.00 -0.19 0.00 0.05 0.00 0.00 58.73 58.83 3ise h TYR 114 Cb 0.76 0.00 0.01 0.00 1.01 0.00 0.00 36.73 38.51 3ise h TYR 114 CO 0.96 0.43 -0.65 0.28 -1.05 0.00 0.00 178.16 178.14 3ise h VAL 115 N 0.00 1.32 -0.11 -2.88 2.07 -1.96 -1.68 116.25 113.01 3ise h VAL 115 Ca -0.00 -1.90 -0.07 0.00 0.82 0.00 0.00 66.70 65.55 3ise h VAL 115 Cb 1.04 2.08 -0.01 0.00 -1.52 0.00 0.00 31.29 32.88 3ise h VAL 115 CO 0.06 0.59 -0.24 0.28 0.02 0.00 0.00 177.57 178.27 3ise h SER 116 N 0.34 0.19 -0.13 0.57 0.02 -1.95 -2.07 113.55 110.52 3ise h SER 116 Ca -0.04 -0.05 -0.01 0.00 -0.84 0.00 0.00 61.79 60.84 3ise h SER 116 Cb 1.28 -0.05 -0.01 0.00 0.14 0.00 0.00 62.40 63.77 3ise h SER 116 CO 0.13 0.44 0.05 -0.09 -1.14 0.00 0.00 176.83 176.23 3ise h ARG 117 N 0.18 0.20 -0.34 3.45 2.43 -1.22 -0.78 114.38 118.29 3ise h ARG 117 Ca 0.03 -0.04 -0.05 0.00 -0.81 0.00 0.00 59.98 59.12 3ise h ARG 117 Cb 0.53 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 30.03 3ise h ARG 117 CO 0.04 0.31 0.01 0.22 -1.51 0.00 0.00 179.97 179.04 3ise h ASP 118 N 0.05 0.49 0.18 -3.80 3.58 -1.18 0.36 116.42 116.10 3ise h ASP 118 Ca 0.04 -0.09 -0.01 0.00 0.42 0.00 0.00 57.03 57.40 3ise h ASP 118 Cb 0.18 -0.13 0.00 0.00 1.72 0.00 0.00 39.33 41.11 3ise h ASP 118 CO -0.00 0.55 -0.09 0.25 -2.88 0.00 0.00 179.24 177.07 3ise h LEU 119 N 0.50 -0.21 -1.26 2.28 6.46 -1.30 -2.52 115.31 119.27 3ise h LEU 119 Ca 0.11 -0.16 -0.05 0.00 -0.12 0.00 0.00 57.88 57.66 3ise h LEU 119 Cb 0.31 0.05 -0.02 0.00 -0.73 0.00 0.00 40.66 40.27 3ise h LEU 119 CO 0.01 0.05 0.01 -0.07 -0.62 0.00 0.00 178.44 177.82 3ise h LEU 120 N -0.47 0.47 -0.43 2.25 3.38 -0.54 -2.21 115.31 117.76 3ise h LEU 120 Ca -0.03 -0.08 -0.03 0.00 0.09 0.00 0.00 57.88 57.83 3ise h LEU 120 Cb 0.36 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.97 3ise h LEU 120 CO 0.04 0.54 0.14 0.50 0.09 0.00 0.00 178.44 179.75 3ise h LYS 121 N 0.49 0.67 -0.25 1.13 1.63 -0.29 -1.70 116.57 118.25 3ise h LYS 121 Ca 0.11 -0.14 0.00 0.00 -0.85 0.00 0.00 60.65 59.77 3ise h LYS 121 Cb 0.31 -0.10 -0.01 0.00 -0.60 0.00 0.00 32.23 31.83 3ise h LYS 121 CO 0.01 0.65 0.16 -0.44 -3.45 0.00 0.00 179.45 176.38 3ise h ASP 122 N 0.56 0.29 -0.85 4.20 3.32 -1.07 -1.27 116.42 121.59 3ise h ASP 122 Ca 0.14 -0.02 0.13 0.00 0.02 0.00 0.00 57.03 57.30 3ise h ASP 122 Cb 0.26 -0.07 -0.06 0.00 0.22 0.00 0.00 39.33 39.67 3ise h ASP 122 CO -0.00 0.22 0.55 0.40 -1.72 0.00 0.00 179.24 178.69 3ise h ILE 123 N 0.33 0.87 -0.10 0.35 2.04 -1.27 -2.47 117.51 117.26 3ise h ILE 123 Ca 0.09 -0.23 -0.04 0.00 1.00 0.00 0.00 64.86 65.67 3ise h ILE 123 Cb -0.02 0.13 -0.00 0.00 -0.74 0.00 0.00 36.82 36.18 3ise h ILE 123 CO -0.02 0.12 -0.10 0.25 0.00 0.00 0.00 178.15 178.40 3ise h LEU 124 N 0.68 0.26 -1.43 1.44 5.85 -0.35 -1.48 115.31 120.29 3ise h LEU 124 Ca 0.42 -0.49 0.12 0.00 0.84 0.00 0.00 57.88 58.77 3ise h LEU 124 Cb 0.65 -0.07 -0.06 0.00 0.37 0.00 0.00 40.66 41.55 3ise h LEU 124 CO -0.18 0.70 0.52 -0.08 -0.34 0.00 0.00 178.44 179.06 3ise h GLU 125 N -0.17 0.58 -0.10 1.25 4.81 -1.07 0.79 114.58 120.68 3ise h GLU 125 Ca 0.02 -0.04 -0.18 0.00 -0.13 0.00 0.00 59.36 59.03 3ise h GLU 125 Cb 0.63 -0.13 -0.00 0.00 0.63 0.00 0.00 28.75 29.87 3ise h GLU 125 CO 0.03 0.39 -0.70 1.03 -0.73 0.00 0.00 179.01 179.02 3ise h SER 126 N 0.60 0.53 0.45 1.04 0.87 -0.97 -2.39 113.55 113.67 3ise h SER 126 Ca 0.38 -0.33 -0.19 0.00 -1.23 0.00 0.00 61.79 60.41 3ise h SER 126 Cb 0.63 -0.15 -0.01 0.00 -0.44 0.00 0.00 62.40 62.43 3ise h SER 126 CO -0.14 1.07 -0.81 -0.33 -0.53 0.00 0.00 176.83 176.08 3ise h GLU 127 N 0.31 0.27 -0.88 2.24 4.39 -0.16 -2.10 114.58 118.66 3ise h GLU 127 Ca -0.03 -0.26 -0.00 0.00 0.34 0.00 0.00 59.36 59.41 3ise h GLU 127 Cb 1.27 0.07 -0.04 0.00 -0.10 0.00 0.00 28.75 29.95 3ise h GLU 127 CO 0.12 0.95 0.54 0.93 -1.16 0.00 0.00 179.01 180.39 3ise h GLU 128 N 0.17 1.18 -0.93 2.33 5.08 -0.83 -0.52 114.58 121.06 3ise h GLU 128 Ca -0.04 -0.10 -0.00 0.00 -1.00 0.00 0.00 59.36 58.22 3ise h GLU 128 Cb 1.41 -0.25 -0.05 0.00 0.50 0.00 0.00 28.75 30.37 3ise h GLU 128 CO 0.13 0.81 0.57 0.93 -1.00 0.00 0.00 179.01 180.45 3ise h GLU 129 N 1.20 1.26 -0.51 2.33 5.08 -1.05 -0.71 114.58 122.18 3ise h GLU 129 Ca 0.32 -0.11 -0.11 0.00 -1.00 0.00 0.00 59.36 58.46 3ise h GLU 129 Cb -0.07 -0.27 -0.02 0.00 0.50 0.00 0.00 28.75 28.89 3ise h GLU 129 CO -0.06 0.87 -0.09 1.25 -1.00 0.00 0.00 179.01 179.98 3ise h HIS 130 N 1.28 1.08 -0.64 4.33 2.76 -0.67 -2.27 115.15 121.02 3ise h HIS 130 Ca 0.33 -0.22 0.04 0.00 -2.20 0.00 0.00 60.37 58.33 3ise h HIS 130 Cb -0.07 -0.27 -0.05 0.00 1.55 0.00 0.00 27.41 28.58 3ise h HIS 130 CO 0.00 1.02 0.37 0.82 -1.30 0.00 0.00 177.93 178.84 3ise h ILE 131 N 0.83 1.02 -0.57 6.26 2.04 -0.45 -1.07 117.51 125.56 3ise h ILE 131 Ca 0.13 -0.24 0.05 0.00 1.00 0.00 0.00 64.86 65.80 3ise h ILE 131 Cb 0.65 0.25 -0.05 0.00 -0.74 0.00 0.00 36.82 36.93 3ise h ILE 131 CO 0.04 0.13 0.31 -0.78 0.00 0.00 0.00 178.15 177.86 3ise h ASP 132 N 0.70 0.47 -0.69 1.72 3.58 -0.85 0.10 116.42 121.46 3ise h ASP 132 Ca 0.27 0.02 -0.05 0.00 0.42 0.00 0.00 57.03 57.70 3ise h ASP 132 Cb 0.11 -0.07 -0.03 0.00 1.72 0.00 0.00 39.33 41.06 3ise h ASP 132 CO -0.15 0.32 0.25 0.22 -2.88 0.00 0.00 179.24 177.00 3ise h TYR 133 N 0.60 1.07 -0.25 0.28 3.20 -0.85 -0.62 116.97 120.40 3ise h TYR 133 Ca 0.25 -0.09 -0.15 0.00 3.14 0.00 0.00 58.73 61.88 3ise h TYR 133 Cb 0.13 -0.32 -0.01 0.00 1.54 0.00 0.00 36.73 38.08 3ise h TYR 133 CO -0.09 0.84 -0.45 -0.07 -1.64 0.00 0.00 178.16 176.76 3ise h LEU 134 N 0.99 0.69 0.30 2.82 -0.00 -0.36 -1.27 115.31 118.48 3ise h LEU 134 Ca 0.23 -0.33 -0.01 0.00 -0.00 0.00 0.00 57.88 57.76 3ise h LEU 134 Cb 0.25 -0.20 0.00 0.00 -0.00 0.00 0.00 40.66 40.72 3ise h LEU 134 CO -0.01 1.04 -0.14 -0.33 -0.00 0.00 0.00 178.44 179.00 3ise h GLU 135 N 0.52 -0.39 -0.85 1.13 5.08 -0.67 -1.75 114.58 117.64 3ise h GLU 135 Ca 0.03 0.03 0.22 0.00 -1.00 0.00 0.00 59.36 58.64 3ise h GLU 135 Cb 0.99 0.09 -0.14 0.00 0.50 0.00 0.00 28.75 30.19 3ise h GLU 135 CO 0.09 -0.07 0.19 1.15 -1.00 0.00 0.00 179.01 179.37 3ise h THR 136 N -0.74 0.32 -0.16 1.13 2.02 -1.11 0.26 112.91 114.63 3ise h THR 136 Ca -0.04 -0.06 -0.01 0.00 0.77 0.00 0.00 66.41 67.06 3ise h THR 136 Cb 0.50 0.12 -0.01 0.00 -1.74 0.00 0.00 68.15 67.02 3ise h THR 136 CO 0.07 0.03 0.06 1.56 0.37 0.00 0.00 175.52 177.61 3ise h GLN 137 N 0.19 0.24 -0.36 6.66 1.08 -1.12 0.17 115.11 121.97 3ise h GLN 137 Ca 0.52 -0.04 -0.04 0.00 -1.45 0.00 0.00 58.65 57.64 3ise h GLN 137 Cb 1.02 -0.04 -0.02 0.00 -0.05 0.00 0.00 27.48 28.40 3ise h GLN 137 CO -0.66 0.33 0.06 -0.07 -0.95 0.00 0.00 178.83 177.54 3ise h LEU 138 N 0.10 0.50 -0.54 1.46 4.07 -0.20 -1.28 115.31 119.42 3ise h LEU 138 Ca 0.05 -0.08 -0.10 0.00 0.08 0.00 0.00 57.88 57.84 3ise h LEU 138 Cb 0.18 -0.13 -0.01 0.00 1.08 0.00 0.00 40.66 41.78 3ise h LEU 138 CO -0.00 0.53 -0.47 1.23 -1.08 0.00 0.00 178.44 178.64 3ise h GLY 139 N 0.79 0.00 1.06 0.83 0.00 -0.05 -3.13 103.07 102.57 3ise h GLY 139 Ca 0.12 0.00 -0.22 0.00 0.00 0.00 0.00 47.33 47.23 3ise h GLY 139 CO 0.00 0.00 -0.84 1.41 0.00 0.00 0.00 176.54 177.11 3ise h LEU 140 N 0.00 0.79 -1.73 3.11 3.38 0.45 -2.64 115.31 118.68 3ise h LEU 140 Ca -0.00 -0.72 0.14 0.00 0.09 0.00 0.00 57.88 57.38 3ise h LEU 140 Cb 1.14 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 41.61 3ise h LEU 140 CO 0.06 1.40 0.44 0.40 0.09 0.00 0.00 178.44 180.83 3ise h ILE 141 N 0.26 0.80 0.05 1.22 2.04 -1.35 0.64 117.51 121.17 3ise h ILE 141 Ca -0.10 -0.10 -0.25 0.00 1.00 0.00 0.00 64.86 65.42 3ise h ILE 141 Cb 1.50 0.50 0.01 0.00 -0.74 0.00 0.00 36.82 38.09 3ise h ILE 141 CO 0.17 0.05 -1.07 1.56 0.00 0.00 0.00 178.15 178.86 3ise h GLN 142 N 0.28 0.42 -0.06 2.37 1.08 -1.48 -2.53 115.11 115.19 3ise h GLN 142 Ca 0.31 -0.52 -0.22 0.00 -1.45 0.00 0.00 58.65 56.77 3ise h GLN 142 Cb 0.82 0.16 0.01 0.00 -0.05 0.00 0.00 27.48 28.42 3ise h GLN 142 CO -0.07 1.18 -0.85 0.87 -0.95 0.00 0.00 178.83 179.01 3ise h LYS 143 N 0.20 0.55 -0.01 1.46 1.57 -0.94 -3.36 116.57 116.04 3ise h LYS 143 Ca -0.11 -0.51 0.00 0.00 -1.87 0.00 0.00 60.65 58.16 3ise h LYS 143 Cb 1.74 0.12 0.00 0.00 0.08 0.00 0.00 32.23 34.17 3ise h LYS 143 CO 0.19 1.14 -0.39 1.33 -0.57 0.00 0.00 179.45 181.14 3ise n VAL 144 N -3.84 0.00 0.00 0.50 0.24 0.13 -5.10 118.33 110.26 3ise n VAL 144 Ca -0.07 -0.30 0.00 0.00 -2.04 0.00 0.00 64.34 61.93 3ise n VAL 144 Cb 0.78 1.17 0.00 0.00 -1.47 0.00 0.00 33.84 34.32 3ise n VAL 144 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3ise n GLY 145 N 1.19 -2.00 0.32 7.63 0.00 -0.96 -4.44 105.19 106.93 3ise n GLY 145 Ca 0.06 -1.33 0.04 0.00 0.00 0.00 0.00 46.02 44.80 3ise n GLY 145 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3ise h LEU 146 N 0.00 0.70 -0.23 0.99 5.85 -1.90 -2.33 115.31 118.39 3ise h LEU 146 Ca 0.00 0.05 -0.21 0.00 0.84 0.00 0.00 57.88 58.56 3ise h LEU 146 Cb 0.00 -0.08 -0.00 0.00 0.37 0.00 0.00 40.66 40.95 3ise h LEU 146 CO 0.00 0.38 -0.89 -0.33 -0.34 0.00 0.00 178.44 177.26 3ise h GLU 147 N 0.80 0.38 -0.52 1.25 5.08 -1.93 -1.59 114.58 118.06 3ise h GLU 147 Ca 0.43 -0.39 -0.11 0.00 -1.00 0.00 0.00 59.36 58.29 3ise h GLU 147 Cb 0.43 0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.77 3ise h GLU 147 CO -0.27 1.06 -0.12 -0.91 -1.00 0.00 0.00 179.01 177.77 3ise h ASN 148 N 0.23 0.98 -0.61 1.42 2.35 -1.76 -0.58 115.58 117.61 3ise h ASN 148 Ca -0.06 -0.32 -0.08 0.00 -0.55 0.00 0.00 56.30 55.28 3ise h ASN 148 Cb 1.51 -0.27 -0.02 0.00 0.05 0.00 0.00 38.32 39.59 3ise h ASN 148 CO 0.15 1.10 0.05 0.22 -1.65 0.00 0.00 177.43 177.30 3ise h TYR 149 N 0.87 1.11 0.01 1.19 3.20 -1.19 -1.10 116.97 121.07 3ise h TYR 149 Ca 0.14 -0.17 -0.00 0.00 3.14 0.00 0.00 58.73 61.83 3ise h TYR 149 Cb 0.67 -0.30 0.00 0.00 1.54 0.00 0.00 36.73 38.64 3ise h TYR 149 CO 0.04 0.97 -0.01 -0.07 -1.64 0.00 0.00 178.16 177.46 3ise h LEU 150 N 0.94 -0.01 -0.91 2.82 3.38 -1.24 -2.69 115.31 117.60 3ise h LEU 150 Ca 0.18 -0.38 0.25 0.00 0.09 0.00 0.00 57.88 58.02 3ise h LEU 150 Cb 0.49 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.09 3ise h LEU 150 CO 0.02 0.37 0.22 -0.61 0.09 0.00 0.00 178.44 178.53 3ise h GLN 151 N -0.40 0.15 0.00 1.13 4.15 -0.83 0.11 115.11 119.41 3ise h GLN 151 Ca -0.00 -0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.41 3ise h GLN 151 Cb 0.39 -0.03 0.00 0.00 0.21 0.00 0.00 27.48 28.05 3ise h GLN 151 CO 0.00 0.10 0.00 0.43 -1.93 0.00 0.00 178.83 177.43 3ise n SER 152 N -5.28 0.00 -0.09 -0.69 7.64 -0.44 -2.16 113.62 112.60 3ise n SER 152 Ca 0.23 -0.45 0.09 0.00 1.01 0.00 0.00 58.87 59.75 3ise n SER 152 Cb 0.74 -0.11 0.12 0.00 -1.01 0.00 0.00 64.21 63.95 3ise n SER 152 CO 0.00 0.00 0.00 1.41 -3.01 0.00 0.00 175.04 173.44 3ise n HIS 153 N -1.11 0.00 0.17 1.43 8.25 0.36 -4.65 115.22 119.67 3ise n HIS 153 Ca 0.15 -0.91 -0.12 0.00 -0.26 0.00 0.00 57.72 56.58 3ise n HIS 153 Cb 0.12 -0.14 -0.07 0.00 1.12 0.00 0.00 29.99 31.02 3ise n HIS 153 CO 0.00 0.00 0.00 0.52 0.64 0.00 0.00 176.34 177.50 3ise h MET 154 N 0.00 -0.46 -6.24 -0.41 2.07 -1.28 -1.51 114.93 107.10 3ise h MET 154 Ca 0.00 0.03 -0.66 0.00 -2.07 0.00 0.00 59.70 57.01 3ise h MET 154 Cb 1.00 0.11 -0.12 0.00 -1.87 0.00 0.00 31.60 30.71 3ise h MET 154 CO 0.00 -0.15 -0.65 -1.01 1.07 0.00 0.00 176.91 176.17 3ise s HIS 155 N -4.05 3.05 -2.00 -0.22 3.76 -1.26 -1.65 115.29 112.91 3ise s HIS 155 Ca -0.12 0.03 0.21 0.00 -0.15 0.00 0.00 55.06 55.03 3ise s HIS 155 Cb 0.01 -1.61 1.27 0.00 1.11 0.00 0.00 32.58 33.36 3ise s HIS 155 CO 0.44 0.48 1.65 0.39 -0.85 0.00 0.00 174.74 176.84